2H-1,3-benzoxazin-2-one

• ChemBase ID: 164994
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: c1ccc2c(c1)cnc(=O)o2
• Canonical SMILES: O=c1ncc2c(o1)cccc2
• InChI: InChI=1S/C8H5NO2/c10-8-9-5-6-3-1-2-4-7(6)11-8/h1-5H
• InChIKey: BIXMBBKKPTYJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzoxazin-2-one
• IUPAC Traditional name: 1,3-benzoxazin-2-one
• Synonyms: 2H-1,3-Benzoxazin-2-one; [(2-Hydroxyphenyl)methylene]carbamic Acid δ-Lactone; Salicylidene Carbamic Acid δ-Lactone; Coumaraz-2-one

Database IDs

• CAS Number: 5651-38-7
• PubChem SID: 162259127
• PubChem CID: 12933925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3555851
• LogD (pH = 7.4): 1.3555851
• Log P: 1.3555851
• Molar Refractivity: 39.4082 cm^3
• Polarizability: 14.752847 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C755360

A benzoxazine derivative used as a precursor for organic synthesis.